GENERAL INFO

Title: 000122133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -867.918778603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.1667 -1.9057 -0.0910 22.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
127.4942 -105.0802 -134.8686 -12.3880 -0.0872 3.3898

JOB |

Energies

Energy Value Units
SCF Done: -867.918804954 Eh
Zero-point correction 0.390025 Eh
Thermal correction to Energy 0.411391 Eh
Thermal correction to Enthalpy 0.412335 Eh
Thermal correction to Gibbs Free Energy 0.337734 Eh
Sum of electronic and zero-point Energies -867.528780 Eh
Sum of electronic and thermal Energies -867.507414 Eh
Sum of electronic and thermal Enthalpies -867.506470 Eh
Sum of electronic and thermal Free Energies -867.581071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.9136 1.5995 0.0106 20.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
116.3139 -104.9732 -135.2581 9.3166 0.0575 -0.0189

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